A Spin-Flip Study on the Photoisomerization of 11-cis-retinal Protonated Schiff Base in Gas Phase

• 作 者: PanwangZhou;JianyongLiu;KeliHan;GuozhongHe;
• 机 构: State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Aca
• 出 处: 2013年第十三届全国化学动力学会议
• 发表日期: 2013年期

　　By employing the spin-flip density functional theory (SFDFT) method,an extensive theoretical study was carried out on the photoisomerization of 11-cis-retinal protonated Schiff base (PSB11) and its minimal model tZt-penta-3,5-dieniminium cation (PSB3).Our calculated results indicate that the SFDPT can provide a very good performance on describing the ground and excited state geometries of PSB3 and PSB11.